N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 373060
• 分子式: C18H13F2N3O2
• 平均质量: 341.3115264
• 单一同位素质量: 341.09758311
• SMILES: c1(c(CNC(=O)c2ccncc2)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1ccncc1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H13F2N3O2/c19-15-4-3-14(10-16(15)20)25-18-13(2-1-7-22-18)11-23-17(24)12-5-8-21-9-6-12/h1-10H,11H2,(H,23,24)
• InChIKey: ZLBMIQKKPMECIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}pyridine-4-carboxamide
• 别名: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.006479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7136748
• LogD (pH = 7.4): 2.716799
• Log P: 2.716839
• 摩尔折射率: 87.319 cm^3
• 极化性: 32.528427 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.86
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5